(1R,2S)-N-tert-butyl-2-(4-butyl-3-oxopiperazine-1-carbonyl)cyclohexane-1-carboxamide

• ChemBase编号: 623153
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(C(=O)[C@@H]2[C@H](C(=O)NC(C)(C)C)CCCC2)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)C(=O)[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H35N3O3/c1-5-6-11-22-12-13-23(14-17(22)24)19(26)16-10-8-7-9-15(16)18(25)21-20(2,3)4/h15-16H,5-14H2,1-4H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: LGPWQVSPSMBQPX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-N-tert-butyl-2-(4-butyl-3-oxopiperazine-1-carbonyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-N-tert-butyl-2-(4-butyl-3-oxopiperazine-1-carbonyl)cyclohexane-1-carboxamide
• 别名: (1R*,2S*)-N-(tert-butyl)-2-[(4-butyl-3-oxopiperazin-1-yl)carbonyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.555386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4947699
• LogD (pH = 7.4): 1.4947705
• Log P: 1.4947705
• 摩尔折射率: 101.8307 cm^3
• 极化性: 39.747528 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.21
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6